CID 6478268

Chembl318130

Structural Information

Molecular Formula
C32H42N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H42N4O7/c1-5-42-27(38)19-17-24(16-18-26(33)37)34-29(39)25(20-22-12-8-6-9-13-22)35-30(40)28(32(2,3)4)36-31(41)43-21-23-14-10-7-11-15-23/h6-15,17,19,24-25,28H,5,16,18,20-21H2,1-4H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/b19-17+/t24-,25-,28+/m0/s1
InChIKey
KESKRWWHZBTNRJ-ROIKMKBVSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.30536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31264 245.0
[M+Na]+ 617.29458 239.2
[M-H]- 593.29808 248.0
[M+NH4]+ 612.33918 228.8
[M+K]+ 633.26852 239.7
[M+H-H2O]+ 577.30262 234.2
[M+HCOO]- 639.30356 217.3
[M+CH3COO]- 653.31921 268.0
[M+Na-2H]- 615.28003 238.4
[M]+ 594.30481 246.0
[M]- 594.30591 246.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.